3129253 -OEChem-03282414503D 46 48 0 1 0 0 0 0 0999 V2000 0.7692 0.5691 -1.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 1.9412 1.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -5.3155 -0.1053 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4876 -4.4000 1.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 1.8287 0.1397 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 0.5331 -1.6594 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 -4.3057 0.4547 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7681 0.6026 0.7056 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7532 0.5827 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -0.6385 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 3.6908 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 0.5668 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 2.4022 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 0.5809 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 0.5483 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 -1.8797 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 0.5463 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -0.4854 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 0.5627 1.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5817 3.3749 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 4.6670 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 -3.0170 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 -1.6225 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 -2.8884 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 0.5278 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 0.5121 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 0.5155 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 0.5750 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 2.2585 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 4.1756 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 0.5934 2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 -1.9567 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 0.4723 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 0.5612 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 4.2917 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 2.7424 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 2.8395 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 4.8779 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 4.2612 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7359 5.6159 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3649 -1.5228 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 -3.7517 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 0.5256 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 0.5545 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6872 0.4976 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3433 0.5037 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 44 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 15 1 0 0 0 0 6 27 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > 3129253 > 0.8 > 10 72 29 23 35 45 65 66 68 42 49 37 61 56 62 15 60 73 39 24 51 41 71 59 64 63 34 58 14 67 70 30 55 25 47 69 21 48 27 40 52 7 50 16 33 31 54 57 36 13 28 9 26 46 53 32 38 43 2 20 5 17 44 3 11 1 18 22 8 6 4 12 19 > 35 1 -0.53 10 -0.14 11 0.06 12 0.08 13 0.57 14 -0.15 15 0.31 16 -0.15 18 -0.15 19 -0.15 2 -0.57 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 29 0.37 3 -0.52 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.52 41 0.15 42 0.15 43 0.15 44 0.45 45 0.15 46 0.15 5 -0.73 6 -0.62 7 0.91 8 0.59 9 -0.14 > 6 > 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 acceptor 3 11 20 21 hydrophobe 6 10 16 18 22 23 24 rings 6 6 15 17 25 26 27 rings 6 9 12 14 15 17 19 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 002FBFA50000000A > 80.2355 > 55.935 > 105312 117 18270122296990277668 107951 10 18270408187060869830 11582403 64 16048647048231840425 11796584 16 18271249310343000718 12160290 23 18272365404010993761 12363563 72 17838056262198337190 12553582 1 18192992853223496643 12714826 92 17987816231522857188 12788726 201 18337095861062004347 133893 2 17615384984438751629 13681431 1 17477476981740988553 14022347 108 18122890191244681419 14251757 5 18336263569277138823 15439362 3 17615969907107898289 15463212 79 18337102376253222088 16752209 62 18337655482373267841 167882 2 17760925143710581325 18785283 64 17544757829206216497 20600515 1 17686580891598523201 20642791 178 17977378339633047691 20739085 24 16686251371920807875 21033648 29 18270961228778882488 21120745 212 17977687602953406212 21304303 282 18266434582271598509 21756936 100 17531546321036474240 22956985 138 17830193311483588251 23366157 5 17543064589978897529 23557571 272 18052804029965864352 23559900 14 18123457539476520816 3729539 64 17551537452141444622 4015057 19 16917062227440388616 5385378 56 17834688093100105049 59755656 520 17773889609915479369 81228 2 18200308961166829873 > 517.23 8.44 5.9 1.73 10.95 5.93 0.07 -7.4 2.17 -10.5 -0.84 0.66 -0.18 -0.65 > 1129.094 > 279.9 > 2 5 10 $$$$